[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

C18H21ClFN3O5 — CID 45355502

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCC(OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H21ClFN3O5/c1-10(15(25)21-13-7-6-11(20)9-12(13)19)28-14(24)5-4-8-23-16(26)18(2,3)22-17(23)27/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,25)(H,22,27)
InChIKeyJIAGLONPEHEZSX-UHFFFAOYSA-N
MW413.83 g/mol
LogP2.46
Rot. Bonds7

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 45355502) has the molecular formula C18H21ClFN3O5 and a molecular weight of 413.83 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID45355502
Molecular FormulaC18H21ClFN3O5
Molecular Weight413.83 g/mol
Exact Mass413.12
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCC(OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H21ClFN3O5/c1-10(15(25)21-13-7-6-11(20)9-12(13)19)28-14(24)5-4-8-23-16(26)18(2,3)22-17(23)27/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,25)(H,22,27)
InChIKeyJIAGLONPEHEZSX-UHFFFAOYSA-N
XLogP2.46
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 45355502) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is CC(OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is JIAGLONPEHEZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O5/c1-10(15(25)21-13-7-6-11(20)9-12(13)19)28-14(24)5-4-8-23-16(26)18(2,3)22-17(23)27/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,25)(H,22,27).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 413.83 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 45355502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).